C16H32O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)C1TL
FormulaC16H32O3
IUPAC InChI Key
DBYOSCYPNZTLGW-TUVASFSCSA-N
IUPAC InChI
InChI=1S/C16H32O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h12-15,17H,6-11H2,1-5H3/t12-,13-,14-,15+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@H](O)C[C@H](C)CCC[C@@H](C)CC[C@@H]1C(O1)(C)C
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID371210
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:08:07 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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